methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate

C12H23NO4 — CID 142807767

IUPACmethyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate
SMILESCCC(CO[C@@H](NC=O)C(C)(C)C)C(=O)OC
InChIInChI=1S/C12H23NO4/c1-6-9(10(15)16-5)7-17-11(13-8-14)12(2,3)4/h8-9,11H,6-7H2,1-5H3,(H,13,14)/t9?,11-/m1/s1
InChIKeyUSPSCPBMLKAVAX-HCCKASOXSA-N
MW245.32 g/mol
LogP1.32
Rot. Bonds7

About methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate

methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate (PubChem CID 142807767) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate
PubChem CID142807767
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namemethyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate
SMILESCCC(CO[C@@H](NC=O)C(C)(C)C)C(=O)OC
InChIInChI=1S/C12H23NO4/c1-6-9(10(15)16-5)7-17-11(13-8-14)12(2,3)4/h8-9,11H,6-7H2,1-5H3,(H,13,14)/t9?,11-/m1/s1
InChIKeyUSPSCPBMLKAVAX-HCCKASOXSA-N
XLogP1.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate?
The IUPAC name of methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate (CID 142807767) is methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate.
What is the SMILES notation for methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate?
The canonical SMILES for methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate is CCC(CO[C@@H](NC=O)C(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate?
The InChIKey is USPSCPBMLKAVAX-HCCKASOXSA-N. The full InChI is InChI=1S/C12H23NO4/c1-6-9(10(15)16-5)7-17-11(13-8-14)12(2,3)4/h8-9,11H,6-7H2,1-5H3,(H,13,14)/t9?,11-/m1/s1.
What are the key properties of methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate?
methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate has a molecular weight of 245.32 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-1-formamido-2,2-dimethylpropoxy]methyl]butanoate is sourced from PubChem (CID 142807767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).